Molecule card · MolClass #44594

14724253

14724253: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14724253Mitochondrial Fusion · compound_name
MolClass ID: 44594
InChIKey: OHWVTHZEJBUEKL-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)NC=2CS(=O)(=O)CC=2[N+](=O)[O-]
Standard InChI: InChI=1S/C12H15N3O4S/c1-14(2)10-5-3-9(4-6-10)13-11-7-20(18,19)8-12(11)15(16)17/h3-6,13H,7-8H2,1-2H3
Stored Murcko scaffold: S1CC=C(Nc2ccccc2)C1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1933013#17970
COC(=O)C1CSCC=1Nc1ccc(Cl)cc1#154578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.108; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14724253